4-(2-ethyl-1H-imidazol-1-yl)butanoic acid

• ChemBase ID: 115041
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(c(ncc1)CC)CCCC(=O)O
• Canonical SMILES: CCc1nccn1CCCC(=O)O
• InChI: InChI=1S/C9H14N2O2/c1-2-8-10-5-7-11(8)6-3-4-9(12)13/h5,7H,2-4,6H2,1H3,(H,12,13)
• InChIKey: LMEKLMBAGNPREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethyl-1H-imidazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(2-ethylimidazol-1-yl)butanoic acid
• Synonyms: 4-(2-ethyl-1H-imidazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD09054683
• PubChem SID: 162101244
• PubChem CID: 15687144

CALCULATED PROPERTIES

• Acid pKa: 4.451555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36918247
• LogD (pH = 7.4): -0.77716666
• Log P: -0.40082806
• Molar Refractivity: 48.5161 cm^3
• Polarizability: 18.653511 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.874

Product Information

• Purity: 95+%